| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5147977 | International Journal of Hydrogen Energy | 2017 | 7 Pages |
Abstract
The interaction between hydrogen molecule and graphane, material synthesized when a graphene plane is fully functionalized by hydrogen atoms, is assessable by quantum mechanical ab-initio calculations. Therefore for hydrogen, it is possible to estimate the adsorption properties of a porous material similar to activated carbons, the adsorbent surface of which is made of graphane planes instead of graphene or basal graphitic planes. The calculation realized by Monte-Carlo simulations in the grand canonical ensemble shows that the hydrogen adsorption of graphane stays qualitatively similar to that of graphene.
Related Topics
Physical Sciences and Engineering
Chemistry
Electrochemistry
Authors
M. Dicko, M. Seydou, F. Darkrim Lamari, P. Langlois, F. Maurel, D. Levesque,